Crystallography Open Database

Information card for entry 4301355

Preview

Coordinates	4301355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 Cl4 N4 O6 V2
Calculated formula	C26 H16 Cl4 N4 O6 V2
SMILES	[V]12([n]3ccccc3c3cccc[n]13)(Oc1c(O2)c(c2O[V]3([n]4ccccc4c4cccc[n]34)(=O)(Oc2c1Cl)Cl)Cl)(=O)Cl
Title of publication	Vanadium-Induced Nucleophilic IPSO Substitutions in a Coordinated Tetrachlorosemiquinone Ring: Formation of the Chloranilate Anion as a Bridging Ligand
Authors of publication	Pabitra Baran Chatterjee; Kisholoy Bhattacharya; Nabanita Kundu; Ki-Young Choi; Rodolphe Clérac; Muktimoy Chaudhury
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	804 - 806
a	6.873 ± 0.002 Å
b	8.512 ± 0.003 Å
c	13.076 ± 0.004 Å
α	98.602 ± 0.006°
β	95.049 ± 0.006°
γ	105.828 ± 0.006°
Cell volume	721 ± 0.4 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179051 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/13.	4301355.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301355.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301355.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301355.cif